10967/184 - QDB Compounds

QsarDB Repository

Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.

Compound

ID:AMF8
Name:Ceftriaxone
Description:
Labels:Ampholyte
CAS:73384-59-5
InChi Code:InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

Properties

LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]

ValueSource or prediction
-7.92

experimental value
-7.95

Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Validation set)

LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]

ValueSource or prediction
-7.96

experimental value
-7.9

Eq.12: QSAR model for membrane permeability of amphoteric compounds at pH 5 (Training set)

LogPeff_pH7.4: Logarithmic effective membrane permeability of amphoteric compounds at pH 7.4 [log(cm/s)]

ValueSource or prediction
-7.98

experimental value
-7.66

Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Training set)

LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]

ValueSource or prediction
-8

experimental value
-7.5

Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Training set)

LogPeff_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 of amphoteric compounds [log(cm/s)]

ValueSource or prediction
-7.92

experimental value
-7.42

Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set)

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